2,6,7-trioxabicyclo[2.2.2]octan-1-amine

C5H9NO3 — CID 116986869

IUPAC2,6,7-trioxabicyclo[2.2.2]octan-1-amine
SMILESNC12OCC(CO1)CO2
InChIInChI=1S/C5H9NO3/c6-5-7-1-4(2-8-5)3-9-5/h4H,1-3,6H2
InChIKeyJJMWDADKZXWJNW-UHFFFAOYSA-N
MW131.13 g/mol
LogP-0.75
Rot. Bonds

About 2,6,7-trioxabicyclo[2.2.2]octan-1-amine

2,6,7-trioxabicyclo[2.2.2]octan-1-amine (PubChem CID 116986869) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is 2,6,7-trioxabicyclo[2.2.2]octan-1-amine.

Molecular Properties

Compound Name2,6,7-trioxabicyclo[2.2.2]octan-1-amine
PubChem CID116986869
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name2,6,7-trioxabicyclo[2.2.2]octan-1-amine
SMILESNC12OCC(CO1)CO2
InChIInChI=1S/C5H9NO3/c6-5-7-1-4(2-8-5)3-9-5/h4H,1-3,6H2
InChIKeyJJMWDADKZXWJNW-UHFFFAOYSA-N
XLogP-0.75
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine
CID 116986941
1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 67902478
3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclobutan-1-amine
CID 116986847
3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986817
1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane
CID 101011591
(6R)-1,4,8-trioxaspiro[4.5]decan-6-amine
CID 97289961
3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile
CID 116986878
6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-amine
CID 141171983
N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine
CID 116986826
N-methyl-1-[1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine
CID 116986909
2-methyl-1-(oxan-3-yl)cyclopropan-1-amine
CID 79332209
4-amino-2,2-dimethyloxolan-3-one
CID 126990472

Frequently Asked Questions

What is the IUPAC name of 2,6,7-trioxabicyclo[2.2.2]octan-1-amine?
The IUPAC name of 2,6,7-trioxabicyclo[2.2.2]octan-1-amine (CID 116986869) is 2,6,7-trioxabicyclo[2.2.2]octan-1-amine.
What is the SMILES notation for 2,6,7-trioxabicyclo[2.2.2]octan-1-amine?
The canonical SMILES for 2,6,7-trioxabicyclo[2.2.2]octan-1-amine is NC12OCC(CO1)CO2.
What is the InChIKey of 2,6,7-trioxabicyclo[2.2.2]octan-1-amine?
The InChIKey is JJMWDADKZXWJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c6-5-7-1-4(2-8-5)3-9-5/h4H,1-3,6H2.
What are the key properties of 2,6,7-trioxabicyclo[2.2.2]octan-1-amine?
2,6,7-trioxabicyclo[2.2.2]octan-1-amine has a molecular weight of 131.13 g/mol, XLogP of -0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trioxabicyclo[2.2.2]octan-1-amine is sourced from PubChem (CID 116986869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).